2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C15H12N6O4 — CID 135479267

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N6O4/c22-14-6-5-11(21(24)25)7-10(14)8-16-18-15(23)9-20-13-4-2-1-3-12(13)17-19-20/h1-8,22H,9H2,(H,18,23)/b16-8+
InChIKeyGYFUITBIKDSBDI-LZYBPNLTSA-N
MW340.30 g/mol
LogP1.20
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135479267) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135479267
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N6O4/c22-14-6-5-11(21(24)25)7-10(14)8-16-18-15(23)9-20-13-4-2-1-3-12(13)17-19-20/h1-8,22H,9H2,(H,18,23)/b16-8+
InChIKeyGYFUITBIKDSBDI-LZYBPNLTSA-N
XLogP1.20
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135479267) is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is GYFUITBIKDSBDI-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N6O4/c22-14-6-5-11(21(24)25)7-10(14)8-16-18-15(23)9-20-13-4-2-1-3-12(13)17-19-20/h1-8,22H,9H2,(H,18,23)/b16-8+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 340.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135479267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).